CID 746951

37489-46-6

Structural Information

Molecular Formula
C13H16N2OS
SMILES
CC1=CC(NC(=S)N1C2=CC=C(C=C2)O)(C)C
InChI
InChI=1S/C13H16N2OS/c1-9-8-13(2,3)14-12(17)15(9)10-4-6-11(16)7-5-10/h4-8,16H,1-3H3,(H,14,17)
InChIKey
NGVQDEKDCXEEID-UHFFFAOYSA-N
Compound name
3-(4-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.09833 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10561 156.6
[M+Na]+ 271.08755 170.0
[M+NH4]+ 266.13215 165.8
[M+K]+ 287.06149 159.5
[M-H]- 247.09105 159.2
[M+Na-2H]- 269.07300 164.1
[M]+ 248.09778 159.9
[M]- 248.09888 159.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.